Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief builds the input structure for the VIBRATIONAL_ANALYSIS module
10 : !> \par History
11 : !> 01.2008 [tlaino] Teodoro Laino - University of Zurich
12 : !> Creating an own module for vibrational analysis
13 : !> \author [tlaino]
14 : ! **************************************************************************************************
15 : MODULE input_cp2k_vib
16 : USE cp_output_handling, ONLY: add_last_numeric,&
17 : cp_print_key_section_create,&
18 : debug_print_level,&
19 : low_print_level,&
20 : medium_print_level,&
21 : silent_print_level
22 : USE cp_units, ONLY: cp_unit_to_cp2k
23 : USE input_constants, ONLY: do_rep_blocked,&
24 : do_rep_interleaved,&
25 : ms_guess_atomic,&
26 : ms_guess_bfgs,&
27 : ms_guess_molden,&
28 : ms_guess_restart,&
29 : ms_guess_restart_vec
30 : USE input_keyword_types, ONLY: keyword_create,&
31 : keyword_release,&
32 : keyword_type
33 : USE input_section_types, ONLY: section_add_keyword,&
34 : section_add_subsection,&
35 : section_create,&
36 : section_release,&
37 : section_type
38 : USE input_val_types, ONLY: integer_t,&
39 : real_t
40 : USE kinds, ONLY: dp
41 : USE string_utilities, ONLY: s2a
42 : #include "../base/base_uses.f90"
43 :
44 : IMPLICIT NONE
45 : PRIVATE
46 :
47 : LOGICAL, PRIVATE, PARAMETER :: debug_this_module = .TRUE.
48 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'input_cp2k_vib'
49 :
50 : PUBLIC :: create_vib_section
51 : CONTAINS
52 :
53 : ! **************************************************************************************************
54 : !> \brief Creates the exteranal restart section
55 : !> \param section the section to create
56 : !> \author tlaino
57 : ! **************************************************************************************************
58 10850 : SUBROUTINE create_vib_section(section)
59 : TYPE(section_type), POINTER :: section
60 :
61 : TYPE(keyword_type), POINTER :: keyword
62 : TYPE(section_type), POINTER :: subsection
63 :
64 10850 : CPASSERT(.NOT. ASSOCIATED(section))
65 : CALL section_create( &
66 : section, __LOCATION__, name="VIBRATIONAL_ANALYSIS", &
67 : description="Section to setup parameters to perform a Normal Modes, vibrational, or phonon analysis. "// &
68 : "Vibrations are computed using finite differences, "// &
69 : "which implies a very tight (e.g. 1E-8) threshold is needed for EPS_SCF to get accurate low frequencies. "// &
70 : "The analysis assumes a stationary state (minimum or TS),"// &
71 : " i.e. tight geometry optimization (MAX_FORCE) is needed as well.", &
72 10850 : n_keywords=1, n_subsections=0, repeats=.FALSE.)
73 10850 : NULLIFY (keyword, subsection)
74 :
75 : CALL keyword_create(keyword, __LOCATION__, name="DX", &
76 : description="Specify the increment to be used to construct the HESSIAN with "// &
77 : "finite difference method", &
78 10850 : default_r_val=1.0E-2_dp, unit_str="bohr")
79 10850 : CALL section_add_keyword(section, keyword)
80 10850 : CALL keyword_release(keyword)
81 :
82 : CALL keyword_create(keyword, __LOCATION__, name="NPROC_REP", &
83 : description="Specify the number of processors to be used per replica "// &
84 : "environment (for parallel runs). "// &
85 : "In case of mode selective calculations more than one replica will start"// &
86 : " a block Davidson algorithm to track more than only one frequency", &
87 10850 : default_i_val=1)
88 10850 : CALL section_add_keyword(section, keyword)
89 10850 : CALL keyword_release(keyword)
90 :
91 : CALL keyword_create(keyword, __LOCATION__, name="PROC_DIST_TYPE", &
92 : description="Specify the topology of the mapping of processors into replicas.", &
93 : usage="PROC_DIST_TYPE (INTERLEAVED|BLOCKED)", &
94 : enum_c_vals=s2a("INTERLEAVED", &
95 : "BLOCKED"), &
96 : enum_desc=s2a("Interleaved distribution", &
97 : "Blocked distribution"), &
98 : enum_i_vals=[do_rep_interleaved, do_rep_blocked], &
99 10850 : default_i_val=do_rep_blocked)
100 10850 : CALL section_add_keyword(section, keyword)
101 10850 : CALL keyword_release(keyword)
102 :
103 : CALL keyword_create(keyword, __LOCATION__, name="FULLY_PERIODIC", &
104 : description="Avoids to clean rotations from the Hessian matrix.", &
105 10850 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
106 10850 : CALL section_add_keyword(section, keyword)
107 10850 : CALL keyword_release(keyword)
108 :
109 : CALL keyword_create(keyword, __LOCATION__, name="INTENSITIES", &
110 : description="Calculation of the IR/Raman-Intensities. "// &
111 : "Calculation of dipoles and/or polarizabilities have to be "// &
112 : "specified explicitly in DFT/PRINT/MOMENTS and/or "// &
113 : "PROPERTIES/LINRES/POLAR", &
114 10850 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
115 10850 : CALL section_add_keyword(section, keyword)
116 10850 : CALL keyword_release(keyword)
117 :
118 : CALL keyword_create(keyword, __LOCATION__, name="THERMOCHEMISTRY", &
119 : description="Calculation of the thermochemical data. Valid for molecules in "// &
120 : "the gas phase, not supporting phonon frequencies at general **q**-points "// &
121 : "beyond wave vector **q** at gamma point. Based on the rigid-rotor harmonic "// &
122 : "oscillator (RRHO) model, which is known to break down if very low vibrational "// &
123 : "frequencies are present in a flexible system.", &
124 10850 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
125 10850 : CALL section_add_keyword(section, keyword)
126 10850 : CALL keyword_release(keyword)
127 :
128 : CALL keyword_create(keyword, __LOCATION__, name="TC_TEMPERATURE", &
129 : description="Temperature for the calculation of the thermochemical data ", &
130 : usage="tc_temperature 325.0", default_r_val=cp_unit_to_cp2k(value=273.150_dp, unit_str="K"), &
131 10850 : unit_str="K")
132 10850 : CALL section_add_keyword(section, keyword)
133 10850 : CALL keyword_release(keyword)
134 :
135 : CALL keyword_create(keyword, __LOCATION__, name="TC_PRESSURE", &
136 : description="Pressure for the calculation of the thermochemical data ", &
137 10850 : default_r_val=cp_unit_to_cp2k(value=101325.0_dp, unit_str="Pa"), unit_str="Pa")
138 10850 : CALL section_add_keyword(section, keyword)
139 10850 : CALL keyword_release(keyword)
140 :
141 10850 : CALL create_mode_selective_section(subsection)
142 10850 : CALL section_add_subsection(section, subsection)
143 10850 : CALL section_release(subsection)
144 :
145 10850 : CALL create_print_vib_section(subsection)
146 10850 : CALL section_add_subsection(section, subsection)
147 10850 : CALL section_release(subsection)
148 10850 : END SUBROUTINE create_vib_section
149 :
150 : ! **************************************************************************************************
151 : !> \brief Create the print section for VIB
152 : !> \param section the section to create
153 : !> \author Teodoro Laino [tlaino] - 10.2008
154 : ! **************************************************************************************************
155 10850 : SUBROUTINE create_print_vib_section(section)
156 : TYPE(section_type), POINTER :: section
157 :
158 : TYPE(keyword_type), POINTER :: keyword
159 : TYPE(section_type), POINTER :: print_key
160 :
161 10850 : CPASSERT(.NOT. ASSOCIATED(section))
162 : CALL section_create(section, __LOCATION__, name="PRINT", &
163 : description="Section controlling the print information during a vibrational "// &
164 10850 : "analysis.", n_keywords=1, n_subsections=0, repeats=.FALSE.)
165 10850 : NULLIFY (keyword, print_key)
166 :
167 : CALL cp_print_key_section_create(print_key, __LOCATION__, "BANNER", &
168 : description="Controls the printing of the vibrational analysis banner", &
169 : print_level=low_print_level, common_iter_levels=1, &
170 10850 : filename="__STD_OUT__")
171 10850 : CALL section_add_subsection(section, print_key)
172 10850 : CALL section_release(print_key)
173 :
174 : CALL cp_print_key_section_create(print_key, __LOCATION__, "PROGRAM_RUN_INFO", &
175 : description="Controls the printing basic info about the vibrational method", &
176 10850 : print_level=medium_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
177 10850 : CALL section_add_subsection(section, print_key)
178 10850 : CALL section_release(print_key)
179 :
180 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MOLDEN_VIB", &
181 : description="Controls the printing for visualization in molden format", &
182 10850 : print_level=low_print_level, add_last=add_last_numeric, filename="VIBRATIONS")
183 : CALL keyword_create(keyword, __LOCATION__, name="WRITE_CELL", &
184 : description="Controls whether the CP2K [Cell] extension is written to the MOLDEN file. "// &
185 : "The cell vectors are written in atomic units to match the vibrational coordinates.", &
186 : usage="WRITE_CELL T", &
187 10850 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
188 10850 : CALL section_add_keyword(print_key, keyword)
189 10850 : CALL keyword_release(keyword)
190 10850 : CALL section_add_subsection(section, print_key)
191 10850 : CALL section_release(print_key)
192 :
193 : CALL cp_print_key_section_create(print_key, __LOCATION__, "ROTATIONAL_INFO", &
194 : description="Controls the printing basic info during the cleaning of the "// &
195 : "rotational degrees of freedom.", &
196 10850 : print_level=debug_print_level, add_last=add_last_numeric, filename="__STD_OUT__")
197 : ! Print_key keywords
198 : CALL keyword_create(keyword, __LOCATION__, name="COORDINATES", &
199 : description="Prints atomic coordinates after rotation", &
200 10850 : default_l_val=.FALSE., lone_keyword_l_val=.TRUE.)
201 10850 : CALL section_add_keyword(print_key, keyword)
202 10850 : CALL keyword_release(keyword)
203 10850 : CALL section_add_subsection(section, print_key)
204 10850 : CALL section_release(print_key)
205 :
206 : CALL cp_print_key_section_create(print_key, __LOCATION__, "CARTESIAN_EIGS", &
207 : description="Controls the printing of Cartesian "// &
208 : "frequencies and eigenvectors of the Hessian used "// &
209 : "for initializing ensemble for MD calculations. "// &
210 : "This should always print to a file, and will not "// &
211 : "effect the same frequencies and eigenvectors printed "// &
212 : "in the main vibrational analysis output", &
213 : print_level=low_print_level, &
214 : add_last=add_last_numeric, &
215 10850 : filename="VIBRATIONS")
216 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
217 : description="Specifies the maximum number of backup copies.", &
218 : usage="BACKUP_COPIES {int}", &
219 10850 : default_i_val=1)
220 10850 : CALL section_add_keyword(print_key, keyword)
221 10850 : CALL keyword_release(keyword)
222 10850 : CALL section_add_subsection(section, print_key)
223 10850 : CALL section_release(print_key)
224 :
225 : CALL cp_print_key_section_create(print_key, __LOCATION__, name="NAMD_PRINT", &
226 : description="Adjust cartesian eigenvalues / vectors to NewtonX format.", &
227 : print_level=debug_print_level + 1, add_last=add_last_numeric, &
228 10850 : filename="FullNormalizedCartesian")
229 : CALL keyword_create(keyword, __LOCATION__, name="BACKUP_COPIES", &
230 : description="Specifies the maximum number of backup copies.", &
231 : usage="BACKUP_COPIES {int}", &
232 10850 : default_i_val=1)
233 10850 : CALL section_add_keyword(print_key, keyword)
234 10850 : CALL keyword_release(keyword)
235 10850 : CALL section_add_subsection(section, print_key)
236 10850 : CALL section_release(print_key)
237 :
238 : CALL cp_print_key_section_create(print_key, __LOCATION__, "HESSIAN", &
239 : description="Write the Hessian matrix from a vibrational analysis calculation "// &
240 : "into a binary file.", &
241 10850 : print_level=low_print_level, add_last=add_last_numeric, filename="Hessian")
242 10850 : CALL section_add_subsection(section, print_key)
243 10850 : CALL section_release(print_key)
244 :
245 10850 : END SUBROUTINE create_print_vib_section
246 :
247 : ! **************************************************************************************************
248 : !> \brief Create the input section for MODE selective
249 : !> \param section the section to create
250 : !> \author fschiff
251 : ! **************************************************************************************************
252 10850 : SUBROUTINE create_mode_selective_section(section)
253 : TYPE(section_type), POINTER :: section
254 :
255 : TYPE(keyword_type), POINTER :: keyword
256 : TYPE(section_type), POINTER :: print_key, subsection
257 :
258 10850 : NULLIFY (keyword, subsection, print_key)
259 10850 : CPASSERT(.NOT. ASSOCIATED(section))
260 : CALL section_create(section, __LOCATION__, name="MODE_SELECTIVE", &
261 : description="All parameters needed for to run a mode selective vibrational analysis. "// &
262 : "The keywords FREQUENCY, RANGE, and the subsection INVOLVED_ATOMS are mutually exclusive.", &
263 10850 : n_keywords=8, n_subsections=1, repeats=.FALSE.)
264 :
265 : CALL keyword_create(keyword, __LOCATION__, name="FREQUENCY", &
266 : description="value close to the expected value of the frequency to look for. "// &
267 : "If the block Davidson algorithm is applied, the nrep closest frequencies are tracked. ", &
268 10850 : usage="FREQUENCY {REAL}", default_r_val=-1._dp)
269 10850 : CALL section_add_keyword(section, keyword)
270 10850 : CALL keyword_release(keyword)
271 :
272 : CALL keyword_create(keyword, __LOCATION__, name="RANGE", &
273 : description="Track modes in a given range of frequencies. "// &
274 : "No warranty that the set of frequencies is complete.", &
275 : usage="RANGE {REAL} {REAL}", &
276 10850 : n_var=-1, type_of_var=real_t)
277 10850 : CALL section_add_keyword(section, keyword)
278 10850 : CALL keyword_release(keyword)
279 :
280 : CALL keyword_create(keyword, __LOCATION__, name="LOWEST_FREQUENCY", &
281 : description="Lowest frequency mode to include when writing output. "// &
282 : "Use a negative value to print imaginary frequencies. "// &
283 : "Useful for visualizing the imaginary frequency along a reaction path coordinate "// &
284 : "Depending on accuracy settings, the output might include spurious low frequency "// &
285 : "imaginary modes which should be visually checked (see MOLDEN_VIB).", &
286 10850 : usage="LOWEST_FREQUENCY <REAL>", default_r_val=0.0_dp)
287 10850 : CALL section_add_keyword(section, keyword)
288 10850 : CALL keyword_release(keyword)
289 :
290 : CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
291 : description="Specifies the list of atoms which should be displaced for the Initial guess", &
292 : usage="ATOMS {integer} {integer} .. {integer}", &
293 10850 : n_var=-1, type_of_var=integer_t)
294 10850 : CALL section_add_keyword(section, keyword)
295 10850 : CALL keyword_release(keyword)
296 :
297 : CALL keyword_create(keyword, __LOCATION__, name="EPS_MAX_VAL", &
298 : description="Convergence criterion for the davidson algorithm. Specifies the maximal value in the "// &
299 : "residuum vectors ", &
300 10850 : usage="EPS_MAX_VAL {REAL}", default_r_val=5.0E-7_dp)
301 10850 : CALL section_add_keyword(section, keyword)
302 10850 : CALL keyword_release(keyword)
303 :
304 : CALL keyword_create( &
305 : keyword, __LOCATION__, name="EPS_NORM", &
306 : description="Convergence criterion for the davidson algorithm. Specifies the maximal value of the norm "// &
307 : "of the residuum vectors ", &
308 10850 : usage="EPS_NORM {REAL}", default_r_val=2.0E-6_dp)
309 10850 : CALL section_add_keyword(section, keyword)
310 10850 : CALL keyword_release(keyword)
311 :
312 : CALL keyword_create( &
313 : keyword, __LOCATION__, name="INITIAL_GUESS", &
314 : description="The type of initial guess for the normal modes", &
315 : usage="INITIAL_GUESS BFGS_HESS", &
316 : default_i_val=ms_guess_atomic, &
317 : enum_c_vals=s2a("BFGS_HESS", "ATOMIC", "RESTART", "RESTART_VEC", "MOLDEN_RESTART"), &
318 : enum_desc=s2a("get the first displacement vector out of the BFGS approximate Hessian", &
319 : "use random displacements for a set of atoms specified", &
320 : "use data from MS_RESTART as initial guess", &
321 : "use a vector from MS_RESTART, useful if you want to increase accurcy by changing functionals or basis", &
322 : "use the .mol file of a former run, to restart a vector"// &
323 : " (similar to Restart_vec, but a different file FORMAT is used)"), &
324 10850 : enum_i_vals=[ms_guess_bfgs, ms_guess_atomic, ms_guess_restart, ms_guess_restart_vec, ms_guess_molden])
325 10850 : CALL section_add_keyword(section, keyword)
326 10850 : CALL keyword_release(keyword)
327 :
328 : CALL keyword_create(keyword, __LOCATION__, name="RESTART_FILE_NAME", &
329 : description="Specifies the name of the file used to create the restarted vectors", &
330 : usage="RESTART_FILE_NAME {filename}", &
331 10850 : default_lc_val="")
332 10850 : CALL section_add_keyword(section, keyword)
333 10850 : CALL keyword_release(keyword)
334 :
335 10850 : CALL create_involved_atoms_section(subsection)
336 10850 : CALL section_add_subsection(section, subsection)
337 10850 : CALL section_release(subsection)
338 :
339 : CALL section_create(subsection, __LOCATION__, name="PRINT", &
340 : description="Controls the printing mode selective vibrational analysis", &
341 10850 : n_keywords=0, n_subsections=1, repeats=.TRUE.)
342 :
343 : CALL cp_print_key_section_create(print_key, __LOCATION__, "MS_RESTART", &
344 : description="Controls the printing of the Mode Selective Restart file.", &
345 : print_level=silent_print_level, common_iter_levels=1, &
346 10850 : add_last=add_last_numeric, filename="")
347 10850 : CALL section_add_subsection(subsection, print_key)
348 10850 : CALL section_release(print_key)
349 :
350 10850 : CALL section_add_subsection(section, subsection)
351 10850 : CALL section_release(subsection)
352 :
353 10850 : END SUBROUTINE create_mode_selective_section
354 :
355 : ! **************************************************************************************************
356 : !> \brief Create the input section for Ivolved_atoms keyword in mode selective
357 : !> \param section the section to create
358 : !> \author fschiff
359 : ! **************************************************************************************************
360 10850 : SUBROUTINE create_involved_atoms_section(section)
361 : TYPE(section_type), POINTER :: section
362 :
363 : TYPE(keyword_type), POINTER :: keyword
364 :
365 10850 : NULLIFY (keyword)
366 10850 : CPASSERT(.NOT. ASSOCIATED(section))
367 : CALL section_create( &
368 : section, __LOCATION__, name="INVOLVED_ATOMS", &
369 : description="All parameters needed for the tracking of modes dominated by the motion of selected atoms. "// &
370 : "Warning, if many atoms are involved, only low frequency modes are detected, "// &
371 : "since they are more delocalized and match the tracked eigenvector.", &
372 10850 : n_keywords=2, n_subsections=0, repeats=.FALSE.)
373 :
374 : CALL keyword_create( &
375 : keyword, __LOCATION__, name="RANGE", &
376 : description=" Specifies the range of wavenumbers in which the modes related to the ATOMS have to be tracked."// &
377 : " If not specified frequencies >400cm-1 will be used to avoid tracking of translational or rotational modes", &
378 : usage="RANGE {REAL} {REAL}", &
379 10850 : n_var=-1, type_of_var=real_t)
380 10850 : CALL section_add_keyword(section, keyword)
381 10850 : CALL keyword_release(keyword)
382 :
383 : CALL keyword_create( &
384 : keyword, __LOCATION__, name="INVOLVED_ATOMS", &
385 : description="Specifies the list of atoms on which the tracked eigenvector should have the highest value "// &
386 : "similar to looking for the vibration of a set of atoms", &
387 : usage="INVOLVED_ATOMS {integer} {integer} .. {integer}", &
388 10850 : n_var=-1, type_of_var=integer_t)
389 10850 : CALL section_add_keyword(section, keyword)
390 10850 : CALL keyword_release(keyword)
391 :
392 10850 : END SUBROUTINE create_involved_atoms_section
393 :
394 : END MODULE input_cp2k_vib
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